8077
  -OEChem-10271503143D

 16 15  0     0  0  0  0  0  0999 V2000
    0.5725    0.1201   -0.8905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.2628   -0.1576 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.2181    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0260    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.5749    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -1.0522   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.2648    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.1828    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.4044    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.5353    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.6352   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.1881   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.5082    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.6317   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.6945   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -1.7072    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
14
12
17
22
13
23
11
18
2
21
19
1
6
16
9
10
20
5
4
7
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001F8D00000003

> <PUBCHEM_MMFF94_ENERGY>
-5.6822

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17775564268844529105
14390081 3 9151168740483591390
20096714 4 12175626157000754229
20211469 16 18336269058324717435
20211469 26 17846773022931777271
20651381 22 17988080131092706332
20653085 51 10447645859231182370
23552449 11 18127133198047257697
29004967 10 16008469849802263636
5460574 1 9799689298922893864

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
4.34
1.18
0.92
1.78
0.14
-0.08
-1.57
0.58
-0.57
-0.08
-0.04
0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
199.036

> <PUBCHEM_SHAPE_VOLUME>
97.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$